2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile

C10H17NO3 — CID 10726667

IUPAC2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile
SMILESCC1(C)OC[C@@H](CC#N)[C@@H](CCO)O1
InChIInChI=1S/C10H17NO3/c1-10(2)13-7-8(3-5-11)9(14-10)4-6-12/h8-9,12H,3-4,6-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyYXAOAQCRRXRNSI-RKDXNWHRSA-N
MW199.25 g/mol
LogP1.05
Rot. Bonds3

About 2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile

2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile (PubChem CID 10726667) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile
PubChem CID10726667
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile
SMILESCC1(C)OC[C@@H](CC#N)[C@@H](CCO)O1
InChIInChI=1S/C10H17NO3/c1-10(2)13-7-8(3-5-11)9(14-10)4-6-12/h8-9,12H,3-4,6-7H2,1-2H3/t8-,9-/m1/s1
InChIKeyYXAOAQCRRXRNSI-RKDXNWHRSA-N
XLogP1.05
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-4-yl)methanol
CID 130148389
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanenitrile
CID 14374516
2-[2-(3-hydroxypropyl)-2-methyl-1,3-dioxolan-4-yl]acetonitrile
CID 117168302
6-(2,2-dimethyl-1,3-dioxolan-4-yl)hexan-1-ol
CID 19391800
[4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methylcarbamic acid
CID 69005124
2-(2,2-dimethyl-1,3-dioxan-4-yl)ethanol
CID 18471524
2-[(3aS,6aR)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)-5-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]acetonitrile
CID 102228590
[(2S,3R)-3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]oxiran-2-yl]methanol
CID 131019543
4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,2-dimethyl-1,3-dioxolane
CID 58862633
[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 131201511
(2,2-dimethyl-1,3-dioxolan-4-yl)methanamine;hydrochloride
CID 21466688
(3aS,5R,6S,6aR)-3a-amino-5-(2-hydroxyethyl)-2,2-dimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 70364532

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile?
The IUPAC name of 2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile (CID 10726667) is 2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile.
What is the SMILES notation for 2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile?
The canonical SMILES for 2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile is CC1(C)OC[C@@H](CC#N)[C@@H](CCO)O1.
What is the InChIKey of 2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile?
The InChIKey is YXAOAQCRRXRNSI-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2)13-7-8(3-5-11)9(14-10)4-6-12/h8-9,12H,3-4,6-7H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of 2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile?
2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile has a molecular weight of 199.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,5R)-4-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-5-yl]acetonitrile is sourced from PubChem (CID 10726667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).